N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide

C23H32F2N4O7S — CID 10119901

IUPACN-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESCCCC[C@@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C23H32F2N4O7S/c1-5-6-7-17(26-13(2)30)20(31)21(32)18(10-14-8-15(24)11-16(25)9-14)27-22(33)19-12-36-23(28-19)29(3)37(4,34)35/h8-9,11-12,17-18,20-21,31-32H,5-7,10H2,1-4H3,(H,26,30)(H,27,33)/t17-,18+,20-,21-/m1/s1
InChIKeyJUOFZNLYDOMEOM-KOUHRCEDSA-N
MW546.59 g/mol
LogP1.11
Rot. Bonds13

About N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide

N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (PubChem CID 10119901) has the molecular formula C23H32F2N4O7S and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
PubChem CID10119901
Molecular FormulaC23H32F2N4O7S
Molecular Weight546.59 g/mol
Exact Mass546.20
IUPAC NameN-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESCCCC[C@@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C23H32F2N4O7S/c1-5-6-7-17(26-13(2)30)20(31)21(32)18(10-14-8-15(24)11-16(25)9-14)27-22(33)19-12-36-23(28-19)29(3)37(4,34)35/h8-9,11-12,17-18,20-21,31-32H,5-7,10H2,1-4H3,(H,26,30)(H,27,33)/t17-,18+,20-,21-/m1/s1
InChIKeyJUOFZNLYDOMEOM-KOUHRCEDSA-N
XLogP1.11
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (CID 10119901) is N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is CCCC[C@@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The InChIKey is JUOFZNLYDOMEOM-KOUHRCEDSA-N. The full InChI is InChI=1S/C23H32F2N4O7S/c1-5-6-7-17(26-13(2)30)20(31)21(32)18(10-14-8-15(24)11-16(25)9-14)27-22(33)19-12-36-23(28-19)29(3)37(4,34)35/h8-9,11-12,17-18,20-21,31-32H,5-7,10H2,1-4H3,(H,26,30)(H,27,33)/t17-,18+,20-,21-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 1.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10119901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).